Master degree in Materials Science

The first part of the course supplies both theoretical and experimental tools  for understanding the phenomena occurring at the surfaces of the materials, from adsorption to reactivity.

The goal in the second part of the course is to give general tools for multielectronic wave function building.

 CORONAVIURS EMERGENCY - REMOTE TEACHING: The objectives of the course are unchanged

Ability to foresee, understand and study by the suitable experimental techniques the liquid-liquid,  solid-solid and in particular solid-gas interface phenomena. It is expected that the student will learn the basic principles at the basis of catalysis: types of activation of simple molecules by homogeneous systems and by surfaces, and why; which are the factors affecting the reactivity at the surfaces of different kind of materials.

Understanding of the leading factors of the inter-electronic interaction, and knowledge of the most diffuse theoretical techniques for their study.

 CORONAVIURS EMERGENCY - REMOTE TEACHING:The expected learning results of the course are unchanged

Lessons: 56 hours;

Laboratory: 16 hours

Total: 72 hours.

Attendance

The attendance at the lessons is not compulsory. The attendance at the laboratory is compulsory and cannot be less than 70% of the total.

 CORONAVIURS EMERGENCY - REMOTE TEACHING: 

In concurrence with the COVID-19 emergency and in compliance with the relevant dispositions of the Ministry and of the University, frontal lessons are offered in remote teaching mode, for the whole period in which in the University structures will be closed to public access, by means of:

• Teaching material published on Campusnet and moodle: asynchronous lessons (recorded);
• Periodic meetings through Webex to discuss the teaching material provided (asynchronous lessons).

The laboratory part of the course will be delivered in remote mode. The modalities of this alternative teaching offer are currently being developed by the teachers, who will promptly update the students as soon as they are ready for fruition.

The exam is separated in two parts.

The first part (Profs. Bordiga and Crocellà) is oral. The student should be able to elaborate the results of the experiments performed in the lab in the form of graphs and to comment them. Starting from this preliminary discussion, additional questions will be done, in order to verify the knowledge of the topics developed during lessons.

The second part of the exam (Prof. Maschio) is written.

The mark will result as the average of the two parts, expressed in thirties.

 CORONAVIURS EMERGENCY - REMOTE EXAMS: In concurrence with the COVID-19 emergency situation, and in compliance with the rectoral decree rep. 1097/2020 of 20/03/2020, the exams will be organized with the following modalities:

• First part (profs. Bordiga and Crocellà): oral interview using the Webex tele-conference platform. The student should be able to answer questions related to the lessons program and to comment on the graphs of the results of the laboratory experiments.
• Second part (prof. Maschio) ...

  CORONAVIURS EMERGENCY - The teachers can be contacted through email to discuss and clarify any concept explained during the lessons.

FIRST PART

1. BULK, SURFACES AND INTERFACES
Different types of surfaces: external and internal, single crystals and nano-particles, Properties that change at the nano-scale, Phenomena occurring at the surfaces.

2. MEASURING THE SURFACE
Adsorption: physisorption and chemisorption
N2 adsorption at 77 K, types of isotherms
Equations used to describe experimental isotherms (Henry, Langmuir, BET)
Micro and meso pores
Methods complementary to volumetric measurements: micro-calorimetry and VT-IR

3. AN EXAMPLE OF POROUS MATERIALS: ZEOLITES
Definition and description of a zeolite, zeolite topologies etc. The synergy between active sites and porosity
Protons in zeolites
How to measure the surface acidity: volumetric method, FT-IR of molecular probe (CO and H2)
Acid catalysis: Oligomerization of double and triple C-C bonds, FCC, HDC, MTH and related processes, etc.
Cations in zeolites
How they affect the adsorption properties
Some example of applications in catalysis
Metal-substituted zeolites
The case of TS1

4. THE SURFACE OF METAL-OXIDES
Bulk properties and electronic behaviour
Surface structures and terminal groups, acidity and basicity
Silica and silicates
Pyrogenic silica and sol-gel processes.
The surface properties of silicates and the role of the OH groups
How to probe the surface of silica: molecular probes, reactants, grafting species
Alumina and surface acidity
Transitional alumina and the Al3+ Lewis acid sites
How to probe the acidity of alumina: FT-IR of molecular probes (CO and basic molecules, e.g. pirydine)
Catalytic properties of alumina (and variations thereof)
Magnesium oxide and Zinc oxide
Acid-base couple to split hydrogen – an example of application of VT-IR technique
Titanium dioxide
Synergy between surface and bulk: some principles of photo-catalysis

5. THE SURFACE OF METALS AND METAL NANO-PARTICLES
Single crystals
Structure of metals (fcc) and their surface, adsorption sites and defects
Adsorbate Geometries & Structures on Metals
How to probe the surface of a metal (single crystals): CO as molecular probe
Reactivity at surfaces (single crystals): the case of hydrogen activation
Metal nano-particles
Particle size, particle size distribution, morphology, exposed surfaces
Preparation methods and associated problems (surfactants, sintering phenomena, reconstruction, etc.)
Supported metal nano-particles: the role of support, Strong metal support interaction phenomena, wettability of metal oxides
How to characterize metal nano-particles and their surface properties: probe molecules (CO, FT-IR in comparison with CO chemisorption, H2)
Reactivity of metal nanoparticles towards H2.

SECOND PART
–Materials quantum chemistry.
–The multielectronic problem. Mono and multi-electronic functions; detor and antisymmetry.
– Terms in the hamiltonian. Mono and multi particle angular momentum operators.
–The Hartree-Fock method and equation. Matrix elements among detors: the Slater rules. The configuration Interaction, The Brillouin theorem. The Moeller Plesset perturbative scheme and the Coupled Cluster method. The Density Functional Theory.
–Finite Groups and selection rules for the matrix elements of the hamiltonian. Projector Operator; Band theory; reciprocal space and first Brillouin zone. Bloch functions and Bloch theorem.
–The Fermi level and Fermi surface. The multi-electronic problem for crystalline systems.

 CORONAVIURS EMERGENCY - REMOTE TEACHING: The program of the course is unchanged

Slides and notes given by the professors